Facile co-removal of As(V) and Sb(V) from aqueous solution using Fe-Cu binary oxides: Structural modification and self-driven force field of copper oxides

Mucin is a glycoprotein with proven potential in the biomaterials field, but its use is still underexploited for such applications. The present work aims to produce a synthesis of methacryloyl mucin single-network (SN) hydrogels and their double-cross-linked-network (DCN) counterparts. Following the synthesis of the mucin methacryloyl derivative, various SN hydrogels are prepared through the photopolymerization of methacrylate bonds, using reaction media with different pH values. The SN hydrogels are converted into DCN systems via supplementary cross-linking in tannic acid aqueous solution. The chemical modification of mucin is described, and the obtained product is characterized; the structural modification of mucin is assessed through FTIR spectroscopy, and the circular dichroism and the isoelectric point of methacryloyl mucin is evaluated. The affinity for aqueous media of both SN and DCN hydrogels is estimated, and the mechanical properties of the systems are assessed, both at macroscale through uniaxial compression and rheology tests and also at microscale through nanoindentation tests.

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Quantum-Chemistry-Based Force Field for 1,2-Dimethoxyethane and Poly(ethylene oxide) in Aqueous Solution

The Journal of Physical Chemistry B ◽

10.1021/jp972545u ◽

1998 ◽

Vol 102 (6) ◽

pp. 996-1001 ◽

Cited By ~ 49

Author(s):

Dmitry Bedrov ◽

Matthew Pekny ◽

Grant D. Smith

Keyword(s):

Aqueous Solution ◽

Ethylene Oxide ◽

Quantum Chemistry ◽

Force Field ◽

Poly Ethylene Oxide ◽

Poly Ethylene

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Ab initio force field for simulations of proteins and nucleic acids: Application to molecular dynamics simulations in aqueous solution

Computer Aided Innovation of New Materials II ◽

10.1016/b978-0-444-89778-7.50070-0 ◽

1993 ◽

pp. 1181-1184

Author(s):

M. Aida ◽

G. Corongiu ◽

E. Clementi

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Nucleic Acids ◽

Force Field ◽

Ab Initio ◽

Molecular Dynamics Simulations ◽

Dynamics Simulations

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Simulating Absorption Spectra of Flavonoids in Aqueous Solution: A Polarizable QM/MM Study

Molecules ◽

10.3390/molecules25245853 ◽

2020 ◽

Vol 25 (24) ◽

pp. 5853

Author(s):

Sulejman Skoko ◽

Matteo Ambrosetti ◽

Tommaso Giovannini ◽

Chiara Cappelli

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Hydrogen Bonding ◽

Force Field ◽

Absorption Spectra ◽

Computational Study ◽

Md Simulations ◽

Quantum Mechanical ◽

Hydrogen Bonding Interactions

We present a detailed computational study of the UV/Vis spectra of four relevant flavonoids in aqueous solution, namely luteolin, kaempferol, quercetin, and myricetin. The absorption spectra are simulated by exploiting a fully polarizable quantum mechanical (QM)/molecular mechanics (MM) model, based on the fluctuating charge (FQ) force field. Such a model is coupled with configurational sampling obtained by performing classical molecular dynamics (MD) simulations. The calculated QM/FQ spectra are compared with the experiments. We show that an accurate reproduction of the UV/Vis spectra of the selected flavonoids can be obtained by appropriately taking into account the role of configurational sampling, polarization, and hydrogen bonding interactions.

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